Element = Lattice = Model = Element: Li Lattice: hcp Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -1.655349 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.43293514] Tmp Energy: -1.6553492030117498 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.655349 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.43293512] Tmp Energy: -1.6553492030117636 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.655349 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.43293518] Tmp Energy: -1.6553492030117487 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.655349 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.43293516] Tmp Energy: -1.6553492030117392 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.655349 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.43293512] Tmp Energy: -1.6553492030117605 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.4329351237975065, 4.4847676658037825] Optimization terminated successfully. Current function value: -1.655460 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.43986298 5.58265741] Tmp Energy: -1.6554604024177653 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.4329351237975065, 4.765065644916519] Optimization terminated successfully. Current function value: -1.655460 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.439863 5.5826574] Tmp Energy: -1.6554604024177653 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.4329351237975065, 5.045363624029256] Optimization terminated successfully. Current function value: -1.655460 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.43986299 5.58265742] Tmp Energy: -1.6554604024177648 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.4329351237975065, 5.325661603141992] Optimization terminated successfully. Current function value: -1.655460 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.439863 5.58265735] Tmp Energy: -1.655460402417765 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.4329351237975065, 5.605959582254728] Optimization terminated successfully. Current function value: -1.655460 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.439863 5.58265737] Tmp Energy: -1.6554604024177653 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.4329351237975065, 5.886257561367465] Optimization terminated successfully. Current function value: -1.655460 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [3.43986302 5.58265739] Tmp Energy: -1.6554604024177646 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.4329351237975065, 6.166555540480202] Optimization terminated successfully. Current function value: -1.655460 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.439863 5.58265739] Tmp Energy: -1.6554604024177646 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.4329351237975065, 6.4468535195929375] Optimization terminated successfully. Current function value: -1.655460 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.43986301 5.58265737] Tmp Energy: -1.6554604024177644 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.4329351237975065, 6.727151498705674] Optimization terminated successfully. Current function value: -1.655460 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.43986299 5.58265738] Tmp Energy: -1.6554604024177653 -------- Lattice Constants: [3.43986298 5.58265741] Energy: -1.6554604024177653 Lattice Constants: 3.4398629802701732 5.582657414258357 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Li" "Li" ] } "a" { "source-value" 3.4398629802701732 "source-unit" "angstrom" } "c" { "source-value" 5.582657414258357 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 1.6554604024177653 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Li" "Li" ] } "a" { "source-value" 3.4398629802701732 "source-unit" "angstrom" } "c" { "source-value" 5.582657414258357 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]